2-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 612332
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(c2cc(C(=O)N)ccn2)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C18H22N4O2/c1-13-12-21(15-5-3-4-6-16(15)24-2)9-10-22(13)17-11-14(18(19)23)7-8-20-17/h3-8,11,13H,9-10,12H2,1-2H3,(H2,19,23)
• InChIKey: FHPBVPQNLHZHKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-4-carboxamide
• 别名: 2-[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.8499565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.24583
• LogD (pH = 7.4): 2.3050454
• Log P: 2.3058586
• 摩尔折射率: 95.1522 cm^3
• 极化性: 35.137615 Å^3
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.31
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 4